fhvermei / SolProp_ML
☆18Updated 2 years ago
Alternatives and similar repositories for SolProp_ML:
Users that are interested in SolProp_ML are comparing it to the libraries listed below
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆23Updated last month
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 2 months ago
- Python script to lookup pKa values☆26Updated 7 months ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆18Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- Graph-based machine learning for chemical property prediction☆32Updated 2 months ago
- ☆12Updated 6 years ago
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- A brain for self-driving laboratories☆36Updated 4 months ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆55Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- An open-source effort towards accessible polymer data☆33Updated 4 years ago
- Search/browse interface and APIs for the Open Reaction Database☆20Updated last month
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- A Python toolbox to work with molecular similarity☆39Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- SMARTS: 'regular expressions' for chemical structures☆20Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated 10 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year